第一性原理分析La、W共掺杂SnO2的导电性

材料导报

2020, Vol. 34

Issue (Z1): 48-52

无机非金属及其复合材料

第一性原理分析La、W共掺杂SnO₂的导电性

孙绍琦¹, 王景芹¹, 朱艳彩¹, 张广智², 包志舟³

1 河北工业大学,省部共建电工装备可靠性与智能化国家重点实验室,天津 300130;
2 上海良信电器有限公司,上海 200137;
3 浙江人民电器有限公司,温州 325604

First Principle Analysis of the Conductivity of La-W Co-doped SnO₂

SUN Shaoqi¹, WANG Jingqin¹, ZHU Yancai¹, ZHANG Guangzhi², BAO Zhizhou³

1 State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China;
2 Shanghai Liangxin Electrical Co., Ltd., Shanghai 200137, China3 People Ele Appliance Group, Wenzhou 325604, China

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摘要 AgSnO₂触头材料在使用过程中会析出导电性很差的SnO₂晶体,从而影响继电器的使用寿命。为了提升SnO₂的导电性,通过Material Studio软件中的CASTEP模块,利用第一性原理,在SnO₂晶体中分别掺杂单一元素La、W以及共掺La、W,使掺杂比例保持在16.8%,计算得到晶体的晶胞参数、能带结构、态密度、原子布居、焓变值以及电导率等。结果表明:相对于单元素掺杂,共掺La、W后,带隙值减小为0.222 eV,两个5d轨道同时作用,价带顶穿过费米能级,增加杂质轨道。焓变值绝对值增加为11.635 eV,说明掺杂后结构较稳定。掺杂后La、W与O成键相对于Sn-O键成键作用更强,加剧电子转移。电导率为本征SnO₂的46.653倍,导电性提升。

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关键词: 触头材料镧-钨共掺杂第一性原理导电性

Abstract: The AgSnO₂ contact material will precipitate SnO₂ crystals with poor conductivity during use, which will affect the service life of the relay. In order to improve the conductivity of SnO₂, through the first principle of the CASTEP module in Material Studio software, the single element La, W and the co-doped La and W were doped respectively in the SnO₂ crystal to maintain the doping ratio of 16.8%. The unit cell parameters, band structure, density of states, atomic population,enthalpy change and electrical conductivity of the crystal were calculated. It is concluded that compared with single-element doping, after co-doping La and W, the band gap value is reduced to 0.222 eV, two 5d orbitals act simultaneously, and the valence band top passes through the Fermi level, increasing the impurity orbital. The absolute value of the enthalpy change increased to 11.635 eV, indicating that the structure is stable after doping. After doping, the bonding of La, W and O is stronger than that of Sn-O bonding, which intensifies the electron transfer. Its electrical conductivity is 46.653 times than that of the SnO₂, and the electrical conductivity is improved.

Key words: contact materials lanthanum-tungsten co-doped first principle electrical conductivity

发布日期: 2020-07-01

ZTFLH:

TM23

基金资助: 国家自然科学基金(51777057)

作者简介: 孙绍琦,河北工业大学研究生,电气工程专业。主要从事电器电接触材料的研究;王景芹,河北工业大学教授,博士研究生导师。中国电工技术学会电工产品可靠性专业委员会副主任委员兼秘书长、中国电工技术学会低压电器专业委员和电弧电接触及电弧专业委员会委员。2009年入选国家新世纪百千万人才工程,2007年入选河北省省管优秀专家,2012年入选国务院政府特贴专家。长期从事电气工程领域电器可靠性与电器电接触研究与应用的教学与科研工作,承担国家自然科学基金及重点项目3项,教育部、河北省及天津市科研项目10余项。发表论文200余篇,撰写电器可靠性领域专著4部,参加起草国家标准1部,获得授权发明专利9项。

引用本文:

孙绍琦, 王景芹, 朱艳彩, 张广智, 包志舟. 第一性原理分析La、W共掺杂SnO₂的导电性[J]. 材料导报, 2020, 34(Z1): 48-52.
SUN Shaoqi, WANG Jingqin, ZHU Yancai, ZHANG Guangzhi, BAO Zhizhou. First Principle Analysis of the Conductivity of La-W Co-doped SnO₂. Materials Reports, 2020, 34(Z1): 48-52.

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http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2020/V34/IZ1/48

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